| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA97981
Max Phase: Preclinical
Molecular Formula: C36H40N12O6
Molecular Weight: 736.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(NC(=O)c2cc(NC(=O)/C=C/C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC#N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCCC#N
Standard InChI: InChI=1S/C36H40N12O6/c1-45-21-25(17-27(45)33(51)39-13-7-5-11-37)43-35(53)29-15-23(19-47(29)3)41-31(49)9-10-32(50)42-24-16-30(48(4)20-24)36(54)44-26-18-28(46(2)22-26)34(52)40-14-8-6-12-38/h9-10,15-22H,5-8,13-14H2,1-4H3,(H,39,51)(H,40,52)(H,41,49)(H,42,50)(H,43,53)(H,44,54)/b10-9+
Standard InChI Key: DEEFJGXHASDJDU-MDZDMXLPSA-N
Associated Targets(non-human)
Murine leukemia virus 47 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 736.79 | Molecular Weight (Monoisotopic): 736.3194 | AlogP: 2.75 | #Rotatable Bonds: 16 |
| Polar Surface Area: 241.90 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.52 | CX Basic pKa: | CX LogP: 0.18 | CX LogD: 0.18 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.07 | Np Likeness Score: -0.51 |
References
| 1. Wang W, Lown JW.. (1992) Anti-HIV-I activity of linked lexitropsins., 35 (15): [PMID:1322989] [10.1021/jm00093a023] |
Source
Source(1):